3-ethyl-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 385144
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c12c(C(CC(=O)N1)c1ccc(C#CCCO)cc1)c(n[nH]2)CC
• Canonical SMILES: OCCC#Cc1ccc(cc1)C1CC(=O)Nc2c1c(CC)n[nH]2
• InChI: InChI=1S/C18H19N3O2/c1-2-15-17-14(11-16(23)19-18(17)21-20-15)13-8-6-12(7-9-13)5-3-4-10-22/h6-9,14,22H,2,4,10-11H2,1H3,(H2,19,20,21,23)
• InChIKey: YQTLVXAZKHRGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-ethyl-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-ethyl-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.758777
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.157459
• LogD (pH = 7.4): 2.1579533
• Log P: 2.1579783
• 摩尔折射率: 88.1914 cm^3
• 极化性: 33.20248 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.87
• LOG S: -3.06
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5